(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

C20H30O4 — CID 15011613

IUPAC(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIInChI=1S/C20H30O4/c1-11-12-5-6-13-19(3)8-4-7-18(2,10-21)14(19)9-15(22)20(13,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13-,14+,15+,17+,18+,19-,20-/m0/s1
InChIKeyNAXAHKFDLHFVHY-YNDYFHGHSA-N
MW334.46 g/mol
LogP2.07
Rot. Bonds1

About (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (PubChem CID 15011613) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.

Molecular Properties

Compound Name(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID15011613
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIInChI=1S/C20H30O4/c1-11-12-5-6-13-19(3)8-4-7-18(2,10-21)14(19)9-15(22)20(13,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13-,14+,15+,17+,18+,19-,20-/m0/s1
InChIKeyNAXAHKFDLHFVHY-YNDYFHGHSA-N
XLogP2.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The IUPAC name of (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (CID 15011613) is (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.
What is the SMILES notation for (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The canonical SMILES for (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O.
What is the InChIKey of (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The InChIKey is NAXAHKFDLHFVHY-YNDYFHGHSA-N. The full InChI is InChI=1S/C20H30O4/c1-11-12-5-6-13-19(3)8-4-7-18(2,10-21)14(19)9-15(22)20(13,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13-,14+,15+,17+,18+,19-,20-/m0/s1.
What are the key properties of (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one has a molecular weight of 334.46 g/mol, XLogP of 2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is sourced from PubChem (CID 15011613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).